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Title: Atomistic growth phenomena of reactively sputtered RuO{sub 2} and MnO{sub 2} thin films

We have synthesized RuO{sub 2} and MnO{sub 2} thin films under identical growth conditions using reactive DC sputtering. Strikingly different morphologies, namely, the formation of RuO{sub 2} nanorods and faceted, nanocrystalline MnO{sub 2}, are observed. To identify the underlying mechanisms, we have carried out density functional theory based molecular dynamics simulations of the growth of one monolayer. Ru and O{sub 2} molecules are preferentially adsorbed at their respective RuO{sub 2} ideal surface sites. This is consistent with the close to defect free growth observed experimentally. In contrast, Mn penetrates the MnO{sub 2} surface reaching the third subsurface layer and remains at this deep interstitial site 3.10 Å below the pristine surface, resulting in atomic scale decomposition of MnO{sub 2}. Due to this atomic scale decomposition, MnO{sub 2} may have to be renucleated during growth, which is consistent with experiments.
Authors:
; ; ;  [1]
  1. Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, 52074 Aachen (Germany)
Publication Date:
OSTI Identifier:
22490764
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DENSITY FUNCTIONAL METHOD; MANGANESE OXIDES; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; RUTHENIUM OXIDES; SIMULATION; SPUTTERING; SURFACES; THIN FILMS